2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole

C7H12F3N3O2S2 — CID 158382503

IUPAC2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole
SMILESCSCCN.O=S(=O)(c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C4H3F3N2O2S.C3H9NS/c5-4(6,7)12(10,11)3-1-2-8-9-3;1-5-3-2-4/h1-2H,(H,8,9);2-4H2,1H3
InChIKeyGVYXEITZQOBJPT-UHFFFAOYSA-N
MW291.32 g/mol
LogP1.01
Rot. Bonds3

About 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole

2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole (PubChem CID 158382503) has the molecular formula C7H12F3N3O2S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole.

Molecular Properties

Compound Name2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole
PubChem CID158382503
Molecular FormulaC7H12F3N3O2S2
Molecular Weight291.32 g/mol
Exact Mass291.03
IUPAC Name2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole
SMILESCSCCN.O=S(=O)(c1ccn[nH]1)C(F)(F)F
InChIInChI=1S/C4H3F3N2O2S.C3H9NS/c5-4(6,7)12(10,11)3-1-2-8-9-3;1-5-3-2-4/h1-2H,(H,8,9);2-4H2,1H3
InChIKeyGVYXEITZQOBJPT-UHFFFAOYSA-N
XLogP1.01
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole?
The IUPAC name of 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole (CID 158382503) is 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole.
What is the SMILES notation for 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole?
The canonical SMILES for 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole is CSCCN.O=S(=O)(c1ccn[nH]1)C(F)(F)F.
What is the InChIKey of 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole?
The InChIKey is GVYXEITZQOBJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N2O2S.C3H9NS/c5-4(6,7)12(10,11)3-1-2-8-9-3;1-5-3-2-4/h1-2H,(H,8,9);2-4H2,1H3.
What are the key properties of 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole?
2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole has a molecular weight of 291.32 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethanamine;5-(trifluoromethylsulfonyl)-1H-pyrazole is sourced from PubChem (CID 158382503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).